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Compound Detail

CHEMBL2443317

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COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443317
Phase Preclinical
Structure Type MOL
InChI Key VCATWVMENXDNSM-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
-0.10
ALogP
9
HBA
3
HBD
149.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17FN6O4S
MW 384.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

Ki 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.3 8.3 5.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 8.25 8.25 5.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.19 8.19 6.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.09 7.09 81.5 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.78 6.78 167.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.7 6.7 199.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.67 6.67 214.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 6.22 6.22 602.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.19 6.19 650.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.56 5.56 2744.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.16 5.16 6860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 5.0 nM 8.3 Inhibition of human recombinant carbonic anhydrase12 transmembrane isoform expre... 24103430
Carbonic anhydrase 2 Ki = 5.6 nM 8.25 Inhibition of human recombinant carbonic anhydrase2 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 7 Ki = 6.5 nM 8.19 Inhibition of human recombinant carbonic anhydrase7 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 1 Ki = 81.5 nM 7.09 Inhibition of human recombinant carbonic anhydrase1 cytosolic isoform expressed ... 24103430
Carbonic anhydrase 6 Ki = 167.0 nM 6.78 Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed i... 24103430
Carbonic anhydrase 9 Ki = 199.0 nM 6.7 Inhibition of human recombinant carbonic anhydrase9 transmembrane isoform expres... 24103430
Carbonic anhydrase 14 Ki = 214.0 nM 6.67 Inhibition of human recombinant carbonic anhydrase14 transmembrane isoform expre... 24103430
Carbonic anhydrase 13 Ki = 602.0 nM 6.22 Inhibition of human recombinant carbonic anhydrase13 cytosolic isoform expressed... 24103430
Carbonic anhydrase 5A, mitochondrial Ki = 650.0 nM 6.19 Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expre... 24103430
Carbonic anhydrase 4 Ki = 2744.0 nM 5.56 Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expre... 24103430
Carbonic anhydrase 3 Ki = 6860.0 nM 5.16 Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed ... 24103430

Literature References

PubMed DOI Target Context # Activities
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 14 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 13 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 12 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 9 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 7 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 6 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 5A, mitochondrial 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 4 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 3 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 2 1
24103430 10.1016/j.bmc.2013.09.031 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine